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Pull requests: materialsproject/pymatgen
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Bug fix: fixed the leading capitalized ALGO in Vasprun
fix
Bug fix PRs
io
Input/output functionality
needs testing
PRs that are not ready to merge due to lacking tests
vasp
Vienna Ab initio Simulation Package
#3866
opened Jun 6, 2024 by
yanghan234
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Fix energy ordering of electronic configurations for Elements and Species
#3851
opened May 30, 2024 by
rkingsbury
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Simplify case handling in
lobster.inputs
#3848
opened May 30, 2024 by
DanielYang59
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1 task done
[Deprecation] Correct cases for memory units in
core.units
and fix unit_type
detection of FloatWithUnit.from_str
#3838
opened May 18, 2024 by
DanielYang59
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Revert to Continuous integration
housekeeping
Linting fixes, cleaning up and refactoring code
pytorch
installation with uv
in CI
ci
#3826
opened May 13, 2024 by
DanielYang59
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Add Breaking change
ecosystem
Concerning the larger pymatgen ecosystem
needs discussion
Needs discussion to agree on actionable next steps
strict_anions
option to MaterialsProject2020Compatibility
breaking
#3803
opened May 3, 2024 by
mkhorton
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bugfix: chargemol runtime directory and Concerning pymatgen.analysis
charge
Electric charge analysis, partitioning, integrations, etc.
fix
Bug fix PRs
needs testing
PRs that are not ready to merge due to lacking tests
os.path.exists
fix
analysis
#3778
opened Apr 21, 2024 by
chiang-yuan
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2 of 3 tasks
WIP: Adding support for reading vaspwave.h5 in Wavecar and Chgcar class
#3768
opened Apr 18, 2024 by
Shibu778
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4 tasks done
Add support for vaspout.h5, improvements to potcar handling
feature
PRs with new features, not enhancements to existing features
io
Input/output functionality
vasp
Vienna Ab initio Simulation Package
#3680
opened Mar 9, 2024 by
esoteric-ephemera
•
Draft
ChargemolAnalysis
auto-download atomic densities if not found
analysis
#3465
opened Nov 9, 2023 by
janosh
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Add support for parsing orbital moments from OUTCAR
enhancement
A new feature or improvement to an existing one
io
Input/output functionality
vasp
Vienna Ab initio Simulation Package
#3463
opened Nov 9, 2023 by
oashour
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4 tasks done
Q-Chem initial_hessian handling
enhancement
A new feature or improvement to an existing one
io
Input/output functionality
molecules
Molecule stuff
Add F* diagram generator to pymatgen
analysis
Concerning pymatgen.analysis
enhancement
A new feature or improvement to an existing one
needs testing
PRs that are not ready to merge due to lacking tests
#3277
opened Aug 28, 2023 by
jonathanjdenney
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3 of 4 tasks
Bugfix for Vasprun reading with POTCAR for chemical shift calculations
fix
Bug fix PRs
io
Input/output functionality
vasp
Vienna Ab initio Simulation Package
#3204
opened Aug 2, 2023 by
MichaelWolloch
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[WIP] Add I/O interface with Metalwalls
feature
PRs with new features, not enhancements to existing features
io
Input/output functionality
needs testing
PRs that are not ready to merge due to lacking tests
#3193
opened Jul 29, 2023 by
chiang-yuan
•
Draft
37 of 60 tasks
Compress test files
tests
Issues with or changes to the pymatgen test suite
#3132
opened Jul 5, 2023 by
janosh
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Bug fix: change CifWriter to save only the element symbol, and not the entire species string
fix
Bug fix PRs
io
Input/output functionality
needs testing
PRs that are not ready to merge due to lacking tests
#3071
opened Jun 15, 2023 by
kamronald
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4 tasks
Add A new feature or improvement to an existing one
needs testing
PRs that are not ready to merge due to lacking tests
Structure.sublattices
and class RandomStructureTransformation
to standard_transformations.py
enhancement
#3057
opened Jun 10, 2023 by
exenGT
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Add cell_filter_kwargs to relax method that is passed to ExpCellFilter
needs testing
PRs that are not ready to merge due to lacking tests
#2956
opened Apr 29, 2023 by
yuuukuma
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3 of 4 tasks
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